GENERAL INFO

Title: 000162052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 1 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -863.377451473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1013 0.3482 -2.2201 3.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4754 -68.7049 -69.4893 0.2257 -6.9263 2.7144

JOB |

Energies

Energy Value Units
SCF Done: -863.377416376 Eh
Zero-point correction 0.183279 Eh
Thermal correction to Energy 0.193585 Eh
Thermal correction to Enthalpy 0.194529 Eh
Thermal correction to Gibbs Free Energy 0.147631 Eh
Sum of electronic and zero-point Energies -863.194138 Eh
Sum of electronic and thermal Energies -863.183832 Eh
Sum of electronic and thermal Enthalpies -863.182887 Eh
Sum of electronic and thermal Free Energies -863.229785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2763 -0.5310 2.0001 3.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8111 -65.1484 -71.6456 2.3821 -5.3235 -2.0743

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